[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate

C31H31N5O4 — CID 58616648

IUPAC[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H31N5O4/c1-18-12-14-22(15-13-18)27-33-28-24(30(37)39-26-19(2)8-7-9-20(26)3)25(32-4)29(36(28)34-27)40-31(38)35-17-16-21-10-5-6-11-23(21)35/h5-6,10-15,19-20,26H,7-9,16-17H2,1-3H3,(H,33,34)
InChIKeyXWVKOMGVFPPMJH-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.73
Rot. Bonds4

About [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate

[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate (PubChem CID 58616648) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate
PubChem CID58616648
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H31N5O4/c1-18-12-14-22(15-13-18)27-33-28-24(30(37)39-26-19(2)8-7-9-20(26)3)25(32-4)29(36(28)34-27)40-31(38)35-17-16-21-10-5-6-11-23(21)35/h5-6,10-15,19-20,26H,7-9,16-17H2,1-3H3,(H,33,34)
InChIKeyXWVKOMGVFPPMJH-UHFFFAOYSA-N
XLogP6.73
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate?
The IUPAC name of [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate (CID 58616648) is [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate?
The canonical SMILES for [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCc2ccccc21.
What is the InChIKey of [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate?
The InChIKey is XWVKOMGVFPPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-18-12-14-22(15-13-18)27-33-28-24(30(37)39-26-19(2)8-7-9-20(26)3)25(32-4)29(36(28)34-27)40-31(38)35-17-16-21-10-5-6-11-23(21)35/h5-6,10-15,19-20,26H,7-9,16-17H2,1-3H3,(H,33,34).
What are the key properties of [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate?
[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58616648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).